mirror of https://gitlab.com/QEF/q-e.git
287 lines
10 KiB
Plaintext
287 lines
10 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:53:17
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Warning: card &IONS ignored
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Warning: card / ignored
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1249 1249 311 66236 66236 8282
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Max 1250 1250 312 66237 66237 8283
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Sum 4997 4997 1245 264947 264947 33131
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bravais-lattice index = 1
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lattice parameter (alat) = 14.0000 a.u.
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unit-cell volume = 2744.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)
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celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for C read from file:
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/home/pietro/espresso-svn/pseudo/C.pbe-hgh.UPF
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MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
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Pseudo is Norm-conserving, Zval = 4.0
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Generated in analytical, separable form
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Using radial grid of 1073 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pbe-hgh.UPF
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MD5 check sum: 631417d4da25374a53828d646ac41374
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Pseudo is Norm-conserving, Zval = 6.0
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Generated in analytical, separable form
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Using radial grid of 1095 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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C 4.00 12.01000 C( 1.00)
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O 6.00 15.99900 O( 1.00)
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2 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.4049470 0.4049470 0.4784535 )
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2 O tau( 2) = ( 0.5177052 0.5177052 0.4783309 )
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3 O tau( 3) = ( 0.2921718 0.2921718 0.4783276 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 264947 G-vectors FFT dimensions: ( 80, 80, 80)
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Estimated max dynamical RAM per process > 41.80Mb
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Estimated total allocated dynamical RAM > 167.20Mb
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.014798
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starting charge 15.99996, renormalised to 16.00000
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negative rho (up, down): 1.480E-02 0.000E+00
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Starting wfc are 12 randomized atomic wfcs
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total cpu time spent up to now is 0.9 secs
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per-process dynamical memory: 34.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 3.909E-03 0.000E+00
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total cpu time spent up to now is 1.5 secs
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total energy = -74.76823640 Ry
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Harris-Foulkes estimate = -74.91474502 Ry
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estimated scf accuracy < 0.24394549 Ry
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iteration # 2 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-03, avg # of iterations = 3.0
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negative rho (up, down): 2.362E-03 0.000E+00
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total cpu time spent up to now is 2.1 secs
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total energy = -74.80436829 Ry
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Harris-Foulkes estimate = -74.95026672 Ry
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estimated scf accuracy < 0.32442820 Ry
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iteration # 3 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-03, avg # of iterations = 3.0
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negative rho (up, down): 2.766E-04 0.000E+00
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total cpu time spent up to now is 2.7 secs
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total energy = -74.86657775 Ry
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Harris-Foulkes estimate = -74.86756471 Ry
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estimated scf accuracy < 0.00371760 Ry
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iteration # 4 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.32E-05, avg # of iterations = 2.0
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negative rho (up, down): 2.023E-05 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -74.86714657 Ry
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Harris-Foulkes estimate = -74.86725036 Ry
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estimated scf accuracy < 0.00030460 Ry
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iteration # 5 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.90E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.116E-06 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -74.86721608 Ry
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Harris-Foulkes estimate = -74.86721822 Ry
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estimated scf accuracy < 0.00000477 Ry
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iteration # 6 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-08, avg # of iterations = 4.0
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negative rho (up, down): 5.636E-08 0.000E+00
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total cpu time spent up to now is 4.4 secs
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total energy = -74.86721660 Ry
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Harris-Foulkes estimate = -74.86722164 Ry
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estimated scf accuracy < 0.00001351 Ry
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iteration # 7 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 4.9 secs
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total energy = -74.86721900 Ry
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Harris-Foulkes estimate = -74.86721905 Ry
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estimated scf accuracy < 0.00000020 Ry
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iteration # 8 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.25E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 5.5 secs
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total energy = -74.86721904 Ry
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Harris-Foulkes estimate = -74.86721905 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 9.39E-11, avg # of iterations = 4.0
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total cpu time spent up to now is 6.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev):
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-28.4041 -27.4295 -13.1821 -11.9401 -11.7966 -11.7929 -8.2373 -8.2344
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highest occupied level (ev): -8.2344
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! total energy = -74.86721904 Ry
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Harris-Foulkes estimate = -74.86721905 Ry
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estimated scf accuracy < 5.7E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -137.19555697 Ry
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hartree contribution = 70.85191547 Ry
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xc contribution = -17.17574066 Ry
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ewald contribution = 8.65216311 Ry
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convergence has been achieved in 9 iterations
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Writing output data file CO2.save
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init_run : 0.74s CPU 0.81s WALL ( 1 calls)
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electrons : 4.62s CPU 5.21s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
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potinit : 0.27s CPU 0.29s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.40s CPU 2.65s WALL ( 9 calls)
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sum_band : 0.64s CPU 0.71s WALL ( 9 calls)
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v_of_rho : 1.41s CPU 1.64s WALL ( 10 calls)
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mix_rho : 0.28s CPU 0.31s WALL ( 9 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 19 calls)
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cegterg : 2.40s CPU 2.63s WALL ( 9 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 2.05s CPU 2.27s WALL ( 36 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 26 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 35 calls)
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Called by h_psi:
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h_psi:pot : 2.03s CPU 2.25s WALL ( 36 calls)
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h_psi:calbec : 0.04s CPU 0.03s WALL ( 36 calls)
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vloc_psi : 1.98s CPU 2.20s WALL ( 36 calls)
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add_vuspsi : 0.01s CPU 0.02s WALL ( 36 calls)
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General routines
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calbec : 0.04s CPU 0.03s WALL ( 36 calls)
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fft : 0.84s CPU 1.09s WALL ( 109 calls)
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fftw : 2.00s CPU 2.25s WALL ( 544 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 0.96s CPU 1.29s WALL ( 653 calls)
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PWSCF : 5.53s CPU 6.20s WALL
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This run was terminated on: 16:53:24 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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